2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid

C9H13NO3 — CID 66877152

IUPAC2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid
SMILESCN(C)C=C(C(=O)O)C(=O)C1CC1
InChIInChI=1S/C9H13NO3/c1-10(2)5-7(9(12)13)8(11)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyRVALFHQFRULWQW-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.50
Rot. Bonds4

About 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid

2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid (PubChem CID 66877152) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid
PubChem CID66877152
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid
SMILESCN(C)C=C(C(=O)O)C(=O)C1CC1
InChIInChI=1S/C9H13NO3/c1-10(2)5-7(9(12)13)8(11)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyRVALFHQFRULWQW-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid
CID 66795797
2-(dimethylaminomethylidene)-3-oxopentanoic acid
CID 57160040
(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
CID 70362979
(Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one
CID 87621814
(Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one
CID 118430455
(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
CID 155193809
(Z)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide
CID 59516145
(E)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide
CID 71514948
(Z)-3-(dimethylamino)-2-methyl-1-(oxan-4-yl)prop-2-en-1-one
CID 156843091
1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate
CID 159890158
(2Z)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione
CID 66863657
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-methyl-3-(methylamino)-4-methylsulfonylphenyl]propane-1,3-dione
CID 66863658

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid (CID 66877152) is 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid is CN(C)C=C(C(=O)O)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid?
The InChIKey is RVALFHQFRULWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10(2)5-7(9(12)13)8(11)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid?
2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid is sourced from PubChem (CID 66877152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).